5-(1,1-dioxo-1,4-thiazepane-4-carbonyl)-4,5-dihydro-1,2-oxazole-3-carboxylic acid

C10H14N2O6S — CID 114083640

IUPAC5-(1,1-dioxo-1,4-thiazepane-4-carbonyl)-4,5-dihydro-1,2-oxazole-3-carboxylic acid
SMILESO=C(O)C1=NOC(C(=O)N2CCCS(=O)(=O)CC2)C1
InChIInChI=1S/C10H14N2O6S/c13-9(8-6-7(10(14)15)11-18-8)12-2-1-4-19(16,17)5-3-12/h8H,1-6H2,(H,14,15)
InChIKeyCMJADSUCOVSKIP-UHFFFAOYSA-N
MW290.30 g/mol
LogP-1.14
Rot. Bonds2

About 5-(1,1-dioxo-1,4-thiazepane-4-carbonyl)-4,5-dihydro-1,2-oxazole-3-carboxylic acid

5-(1,1-dioxo-1,4-thiazepane-4-carbonyl)-4,5-dihydro-1,2-oxazole-3-carboxylic acid (PubChem CID 114083640) has the molecular formula C10H14N2O6S and a molecular weight of 290.30 g/mol. Its IUPAC name is 5-(1,1-dioxo-1,4-thiazepane-4-carbonyl)-4,5-dihydro-1,2-oxazole-3-carboxylic acid.

Molecular Properties

Compound Name5-(1,1-dioxo-1,4-thiazepane-4-carbonyl)-4,5-dihydro-1,2-oxazole-3-carboxylic acid
PubChem CID114083640
Molecular FormulaC10H14N2O6S
Molecular Weight290.30 g/mol
Exact Mass290.06
IUPAC Name5-(1,1-dioxo-1,4-thiazepane-4-carbonyl)-4,5-dihydro-1,2-oxazole-3-carboxylic acid
SMILESO=C(O)C1=NOC(C(=O)N2CCCS(=O)(=O)CC2)C1
InChIInChI=1S/C10H14N2O6S/c13-9(8-6-7(10(14)15)11-18-8)12-2-1-4-19(16,17)5-3-12/h8H,1-6H2,(H,14,15)
InChIKeyCMJADSUCOVSKIP-UHFFFAOYSA-N
XLogP-1.14
TPSA113.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.30
LogP ≤ 5-1.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-(1,1-dioxo-1,4-thiazepane-4-carbonyl)-4,5-dihydro-1,2-oxazole-3-carboxylic acid?
The IUPAC name of 5-(1,1-dioxo-1,4-thiazepane-4-carbonyl)-4,5-dihydro-1,2-oxazole-3-carboxylic acid (CID 114083640) is 5-(1,1-dioxo-1,4-thiazepane-4-carbonyl)-4,5-dihydro-1,2-oxazole-3-carboxylic acid.
What is the SMILES notation for 5-(1,1-dioxo-1,4-thiazepane-4-carbonyl)-4,5-dihydro-1,2-oxazole-3-carboxylic acid?
The canonical SMILES for 5-(1,1-dioxo-1,4-thiazepane-4-carbonyl)-4,5-dihydro-1,2-oxazole-3-carboxylic acid is O=C(O)C1=NOC(C(=O)N2CCCS(=O)(=O)CC2)C1.
What is the InChIKey of 5-(1,1-dioxo-1,4-thiazepane-4-carbonyl)-4,5-dihydro-1,2-oxazole-3-carboxylic acid?
The InChIKey is CMJADSUCOVSKIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N2O6S/c13-9(8-6-7(10(14)15)11-18-8)12-2-1-4-19(16,17)5-3-12/h8H,1-6H2,(H,14,15).
What are the key properties of 5-(1,1-dioxo-1,4-thiazepane-4-carbonyl)-4,5-dihydro-1,2-oxazole-3-carboxylic acid?
5-(1,1-dioxo-1,4-thiazepane-4-carbonyl)-4,5-dihydro-1,2-oxazole-3-carboxylic acid has a molecular weight of 290.30 g/mol, XLogP of -1.14, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,1-dioxo-1,4-thiazepane-4-carbonyl)-4,5-dihydro-1,2-oxazole-3-carboxylic acid is sourced from PubChem (CID 114083640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).